3-chloro-N-(1,3-dioxan-2-ylmethyl)-5-fluorobenzenesulfonamide

C11H13ClFNO4S — CID 126824889

IUPAC3-chloro-N-(1,3-dioxan-2-ylmethyl)-5-fluorobenzenesulfonamide
SMILESO=S(=O)(NCC1OCCCO1)c1cc(F)cc(Cl)c1
InChIInChI=1S/C11H13ClFNO4S/c12-8-4-9(13)6-10(5-8)19(15,16)14-7-11-17-2-1-3-18-11/h4-6,11,14H,1-3,7H2
InChIKeyXTZUAKMVFPLLLJ-UHFFFAOYSA-N
MW309.75 g/mol
LogP1.52
Rot. Bonds4

About 3-chloro-N-(1,3-dioxan-2-ylmethyl)-5-fluorobenzenesulfonamide

3-chloro-N-(1,3-dioxan-2-ylmethyl)-5-fluorobenzenesulfonamide (PubChem CID 126824889) has the molecular formula C11H13ClFNO4S and a molecular weight of 309.75 g/mol. Its IUPAC name is 3-chloro-N-(1,3-dioxan-2-ylmethyl)-5-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-(1,3-dioxan-2-ylmethyl)-5-fluorobenzenesulfonamide
PubChem CID126824889
Molecular FormulaC11H13ClFNO4S
Molecular Weight309.75 g/mol
Exact Mass309.02
IUPAC Name3-chloro-N-(1,3-dioxan-2-ylmethyl)-5-fluorobenzenesulfonamide
SMILESO=S(=O)(NCC1OCCCO1)c1cc(F)cc(Cl)c1
InChIInChI=1S/C11H13ClFNO4S/c12-8-4-9(13)6-10(5-8)19(15,16)14-7-11-17-2-1-3-18-11/h4-6,11,14H,1-3,7H2
InChIKeyXTZUAKMVFPLLLJ-UHFFFAOYSA-N
XLogP1.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dichloro-N-(cyclopropylmethyl)benzenesulfonamide
CID 2799391
3-chloro-N-[[1-(dimethylamino)cyclopropyl]methyl]-5-fluorobenzenesulfonamide
CID 126829873
3-chloro-N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-5-fluorobenzenesulfonamide
CID 167909551
5-chloro-2-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 110759337
3-[(3-chloro-5-fluorophenyl)sulfonylamino]cyclobutane-1-carboxylic acid
CID 138031784
3,5-dichloro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 103835805
3,5-dichloro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 62540409
2-[[(3-chloro-5-fluorophenyl)sulfonylamino]methyl]-4-methylpentanoic acid
CID 120660622
3-fluoro-N-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-5-methylbenzenesulfonamide
CID 97244846
N-[[2-(bromomethyl)cyclohexyl]methyl]-3,5-dichlorobenzenesulfonamide
CID 114295411
4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 767831
3-chloro-N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-5-fluorobenzenesulfonamide
CID 126832327

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1,3-dioxan-2-ylmethyl)-5-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-(1,3-dioxan-2-ylmethyl)-5-fluorobenzenesulfonamide (CID 126824889) is 3-chloro-N-(1,3-dioxan-2-ylmethyl)-5-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(1,3-dioxan-2-ylmethyl)-5-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-(1,3-dioxan-2-ylmethyl)-5-fluorobenzenesulfonamide is O=S(=O)(NCC1OCCCO1)c1cc(F)cc(Cl)c1.
What is the InChIKey of 3-chloro-N-(1,3-dioxan-2-ylmethyl)-5-fluorobenzenesulfonamide?
The InChIKey is XTZUAKMVFPLLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO4S/c12-8-4-9(13)6-10(5-8)19(15,16)14-7-11-17-2-1-3-18-11/h4-6,11,14H,1-3,7H2.
What are the key properties of 3-chloro-N-(1,3-dioxan-2-ylmethyl)-5-fluorobenzenesulfonamide?
3-chloro-N-(1,3-dioxan-2-ylmethyl)-5-fluorobenzenesulfonamide has a molecular weight of 309.75 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1,3-dioxan-2-ylmethyl)-5-fluorobenzenesulfonamide is sourced from PubChem (CID 126824889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).